TABLE OF CONTENTS

35d-mopdos-CORh

DESCRIPTION

This example shows how to calculate and plot molecular-orbital PDOSes (MOPDOSes). The structure considered is a two-layer slab of CO/Rh(100)-c(2x2).

EXAMPLE SOURCE FILE

mopdos-CORh.pwtk

SOURCE

# the pw.x input data are imported from CORh.pwtk with ::pwtk::import
import CORh.pwtk

#restart on

# spin-test
SYSTEM {
    nspin = 2
    starting_magnetization(Rh) = 0.1
    starting_magnetization(C)  = 0.1    
}

# the rootname used for the I/O files
set name CO-Rh100-c2x2-2L

# let's use the ::pwtk::relax_fromXSF workflow to load the structure
# from the XSF file and perform structural relaxation
#
# we will fix the bottom-layer atoms of Rh(100)-c2x2, i.e., the two last atoms (-fix_last 2)

#relax_fromXSF pw.x -cell -fix_last 2 $name.xsf
CELL_PARAMETERS_and_ATOMIC_POSITIONS_fromXSF $name.xsf

# basic input data for projwfc.x & molecularpdos.x

set inp { ngauss = 0   degauss = 0.01  DeltaE  = 0.05 }
PROJWFC $inp
MOPDOS  $inp

## this makes the Gnuplot plotting window alive for 3 seconds
#::pwtk::gp::pause 3

# the ::pwtk::pdos_run workflow performs the NSCF pw.x and projwfc.x
# calculations and plots all LDOSes and PDOSes; let's plot them into a
# default window terminal (-t win)

mopdos_run -scf -nscf {8 8 1} -homo 5 -mo {7 3 5} -key {top left} -emin -10 -emax 4 -xr -10:4 -xt -10,2 -t pdf -v $name CO {1 2}

mopdos_plot -scf -nscf {8 8 1} -homo 5 -mo {7 3 5} -key {top left} -emin -10 -emax 4 -xr -10:4 -xt -10,2 -t eps -v $name CO {1 2}